2-amino-7-fluoro-4-[8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-4-[[2-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-methylamino]-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile

C34H33F6N7O3S — CID 166489020

About 2-amino-7-fluoro-4-[8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-4-[[2-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-methylamino]-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile

2-amino-7-fluoro-4-[8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-4-[[2-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-methylamino]-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile (PubChem CID 166489020) has the molecular formula C34H33F6N7O3S and a molecular weight of 733.74 g/mol. Its IUPAC name is 2-amino-7-fluoro-4-[8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-4-[[2-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-methylamino]-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-7-fluoro-4-[8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-4-[[2-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-methylamino]-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile
• PubChem CID: 166489020
• Molecular Formula: C34H33F6N7O3S
• Molecular Weight: 733.74 g/mol
• Exact Mass: 733.23
• IUPAC Name: 2-amino-7-fluoro-4-[8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-4-[[2-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-methylamino]-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile
• SMILES: C=CC(=O)N1CCC(N(C)c2nc(OC[C@@H]3C[C@@H](F)CN3C)nc3c(F)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(C(F)(F)F)cc23)C1COC
• InChI: InChI=1S/C34H33F6N7O3S/c1-5-25(48)47-9-8-23(24(47)15-49-4)46(3)32-19-11-21(34(38,39)40)27(18-6-7-22(36)30-26(18)20(12-41)31(42)51-30)28(37)29(19)43-33(44-32)50-14-17-10-16(35)13-45(17)2/h5-7,11,16-17,23-24H,1,8-10,13-15,42H2,2-4H3/t16-,17+,23?,24?/m1/s1
• InChIKey: LSFIKWDGURSOTD-QHSAUOAWSA-N
• XLogP: 5.92
• TPSA: 120.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.74
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-7-fluoro-4-[8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-4-[[2-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-methylamino]-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile?

The IUPAC name of 2-amino-7-fluoro-4-[8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-4-[[2-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-methylamino]-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile (CID 166489020) is 2-amino-7-fluoro-4-[8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-4-[[2-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-methylamino]-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for 2-amino-7-fluoro-4-[8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-4-[[2-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-methylamino]-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile?

The canonical SMILES for 2-amino-7-fluoro-4-[8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-4-[[2-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-methylamino]-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile is C=CC(=O)N1CCC(N(C)c2nc(OC[C@@H]3C[C@@H](F)CN3C)nc3c(F)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(C(F)(F)F)cc23)C1COC.

What is the InChIKey of 2-amino-7-fluoro-4-[8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-4-[[2-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-methylamino]-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile?

The InChIKey is LSFIKWDGURSOTD-QHSAUOAWSA-N. The full InChI is InChI=1S/C34H33F6N7O3S/c1-5-25(48)47-9-8-23(24(47)15-49-4)46(3)32-19-11-21(34(38,39)40)27(18-6-7-22(36)30-26(18)20(12-41)31(42)51-30)28(37)29(19)43-33(44-32)50-14-17-10-16(35)13-45(17)2/h5-7,11,16-17,23-24H,1,8-10,13-15,42H2,2-4H3/t16-,17+,23?,24?/m1/s1.

What are the key properties of 2-amino-7-fluoro-4-[8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-4-[[2-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-methylamino]-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile?

2-amino-7-fluoro-4-[8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-4-[[2-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-methylamino]-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile has a molecular weight of 733.74 g/mol, XLogP of 5.92, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-7-fluoro-4-[8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-4-[[2-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-methylamino]-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 166489020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).